8RCW

Crystal structure of the Mycobacterium tuberculosis regulator VirS (N-terminal fragment 4-208) in complex with the lead compound SMARt751

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9655
Spacegroup name	P 61
Unit cell lengths	115.332, 115.332, 70.987
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.295 - 1.692
Rwork	0.185
R-free	0.21680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.673
Data reduction software	autoPROC (1.0.5)
Data scaling software	Aimless (0.7.13)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.295	1.767
High resolution limit [Å]	1.692	1.692
Rmerge	0.170	1.680
Rmeas	0.179	1.778
Rpim	0.056	0.576
Number of reflections	51863	2593
<I/σ(I)>	9.6
Completeness [%]	96.5	77.3
Redundancy	10.1	9.4
CC(1/2)	0.997	0.560

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.3 M sodium acetate trihydrate, 0.1 M Tris, pH 7.5, 8% (w/v) PEG 20,000, 8% (v/v) PEG 500 MME, pH7.5, protein:SMART751 ratio 1:1, in situ proteolysis with subtilisin, temperature 293K, vapor diffusion